Trifluoromethyl 4-methylbenzenesulfonate - ≥95% , CAS No.175676-42-3

CAS: 175676-42-3 Cat. No.: T587681 Peso molecular: 240.2 PubChem CID: 13494930

GRADE & PURITY ≥95%

Synonyms

Methanol, 1,1,1-trifluoro-, 1-(4-methylbenzenesulfonate) | SY236595 | A919645 | MFCD31695793 | trifluoromethyl 4-methylbenzenesulfonate | DTXSID701199996 | SCHEMBL1472888 | NHBKFPDJMAEDOS-UHFFFAOYSA-N | AC2629 | AKOS037630891 | trifluoromethyl4-methylbenz

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Methanol, 1, 1, 1-trifluoro-, 1-(4-methylbenzenesulfonate) | SY236595 | A919645 | MFCD31695793 | trifluoromethyl 4-methylbenzenesulfonate | DTXSID701199996 | SCHEMBL1472888 | NHBKFPDJMAEDOS-UHFFFAOYSA-N | AC2629 | AKOS037630891 | trifluoromethyl4-methylbenz

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OC(F)(F)F
• IUPAC Name: trifluoromethyl 4-methylbenzenesulfonate
• InChIKey: NHBKFPDJMAEDOS-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)15(12,13)14-8(9,10)11/h2-5H,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(F)(F)F
• CAS alternativo: 175676-42-3
• PubChem CID: 13494930
• Peso molecular: 240.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Arylsulfonic acids and derivatives Sulfonic acid esters Organosulfonic acid esters Sulfonyls Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 240.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.007 Da
• Monoisotopic Mass: 240.007 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 296.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1